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AmoebaAngleForce.h
#ifndef OPENMM_AMOEBA_ANGLE_FORCE_H_
#define OPENMM_AMOEBA_ANGLE_FORCE_H_
/* -------------------------------------------------------------------------- *
* OpenMMAmoeba *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Authors: Mark Friedrichs, Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "openmm/Force.h"
#include "internal/windowsExportAmoeba.h"
#include <vector>
namespace OpenMM {
class OPENMM_EXPORT_AMOEBA AmoebaAngleForce : public Force {
public:
AmoebaAngleForce();
int getNumAngles() const {
return angles.size();
}
void setAmoebaGlobalAngleCubic( double cubicK );
double getAmoebaGlobalAngleCubic( void ) const;
void setAmoebaGlobalAngleQuartic( double quarticK );
double getAmoebaGlobalAngleQuartic( void ) const;
void setAmoebaGlobalAnglePentic( double penticK );
double getAmoebaGlobalAnglePentic( void ) const;
void setAmoebaGlobalAngleSextic( double sexticK );
double getAmoebaGlobalAngleSextic( void ) const;
int addAngle(int particle1, int particle2, int particle3, double length, double quadraticK );
void getAngleParameters(int index, int& particle1, int& particle2, int& particle3, double& length, double& quadraticK ) const;
void setAngleParameters(int index, int particle1, int particle2, int particle3, double length, double quadraticK );
void updateParametersInContext(Context& context);
protected:
ForceImpl* createImpl() const;
double _globalCubicK, _globalQuarticK, _globalPenticK, _globalSexticK;
private:
class AngleInfo;
std::vector<AngleInfo> angles;
};
class AmoebaAngleForce::AngleInfo {
public:
int particle1, particle2, particle3;
double length, quadraticK;
AngleInfo() {
particle1 = particle2 = particle3 = -1;
length = quadraticK = 0.0;
}
AngleInfo(int particle1, int particle2, int particle3, double length, double quadraticK ) :
particle1(particle1), particle2(particle2), particle3(particle3), length(length), quadraticK(quadraticK) {
}
};
} // namespace OpenMM
#endif /*OPENMM_AMOEBA_ANGLE_FORCE_H_*/
OpenMM::AmoebaAngleForce::_globalSexticK
double _globalSexticK
Definition: AmoebaAngleForce.h:172
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::AmoebaAngleForce::getNumAngles
int getNumAngles() const
Get the number of angle stretch terms in the potential function.
Definition: AmoebaAngleForce.h:64
OpenMM::AmoebaAngleForce
This class implements an interaction between triplets of particles that varies with the angle between...
Definition: AmoebaAngleForce.h:52
OpenMM::ForceImpl
A ForceImpl provides the internal implementation of a Force.
Definition: ForceImpl.h:57